Skip to content
Nordbatt 2022
  • Basics & Organisation
    • Scope & Topics
    • Conference Organizer
    • Local Organisation Committee
    • International Scientific Committee (Nordic)
    • Special Collection
    • Contact Us
  • Programme
    • Pictures from NordBatt 2022
    • Important Dates
    • Abstracts and Registration
    • Programme
    • Plenary Speakers
    • Invited Speakers
    • Speaker’s Corner
    • Oral Presentations
    • Poster Session
    • NEW! PhD student pre-conference
  • Sponsor/exhibit
    • Sponsors and Partners
    • Sponsorship opportunities
    • FAQ – sponsor and exhibitor
  • Venue
    • Venue
    • Accommodation
    • Visit Gothenburg web
  • Past events
    • Nordbatt 2013
    • Nordbatt 2015
    • Nordbatt 2017
    • Nordbatt 2019 – not available at present

Poster: Atomic-scale Modelling of Organic Electrode Materials

Poster: Atomic-scale Modelling of Organic Electrode Materials

Author: C. Moyses Araujo
Title: Atomic-scale Modelling of Organic Electrode Materials
Affiliation: Uppsala University 

Abstract

The organic electrode materials (OEM) are emerging as a promising alternative to develop greener and sustainable battery technologies. However, the poor cycling stability and low energy densities hinders their fast implementation. To overcome these hurdles, it is essential to achieve a fundamental understanding at atomic-scale of the lithiation/delithiation processes. To contribute to this end, we are developing methodologies based on evolutionary algorithms (EA) and deep neural networks (DNN) at interplay with density functional theory (DFT). They EA has been employed to predict the structure and electrochemistry of a set of dicarboxylates while the DNN has been employed in a novel machine learning approach to obtain the redox potentials. A number of learning algorithms have been investigated along with different molecular representations based (e.g. the many-body tensor representation). This study provides a framework that can aid the designing of novel organic electrode materials.

Full list of posters


Poster: Electronic structure of amorphous poly(ethylene oxide)
Poster: The Effect of Transition Metal Counter Ion on the Super Lithiation of Benzenedipropiolate Anode Material
Theme by Colorlib Powered by WordPress